dipotassium;4-[5-methyl-4-[(Z)-[3-methyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]methyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate

C21H16K2N4O8S2 — CID 5491256

IUPACdipotassium;4-[5-methyl-4-[(Z)-[3-methyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]methyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate
SMILESCC1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)/C1=C\c1c(C)[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c1=O.[K+].[K+]
InChIInChI=1S/C21H18N4O8S2.2K/c1-12-18(20(26)24(22-12)14-3-7-16(8-4-14)34(28,29)30)11-19-13(2)23-25(21(19)27)15-5-9-17(10-6-15)35(31,32)33;;/h3-11,22H,1-2H3,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2/b19-11-;;
InChIKeyVGJAXSSBNKJDKR-QXKJJGPWSA-L
MW594.71 g/mol
LogP-4.90
Rot. Bonds5

About dipotassium;4-[5-methyl-4-[(Z)-[3-methyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]methyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate

dipotassium;4-[5-methyl-4-[(Z)-[3-methyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]methyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate (PubChem CID 5491256) has the molecular formula C21H16K2N4O8S2 and a molecular weight of 594.71 g/mol. Its IUPAC name is dipotassium;4-[5-methyl-4-[(Z)-[3-methyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]methyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate.

Molecular Properties

Compound Namedipotassium;4-[5-methyl-4-[(Z)-[3-methyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]methyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate
PubChem CID5491256
Molecular FormulaC21H16K2N4O8S2
Molecular Weight594.71 g/mol
Exact Mass593.97
IUPAC Namedipotassium;4-[5-methyl-4-[(Z)-[3-methyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]methyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate
SMILESCC1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)/C1=C\c1c(C)[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c1=O.[K+].[K+]
InChIInChI=1S/C21H18N4O8S2.2K/c1-12-18(20(26)24(22-12)14-3-7-16(8-4-14)34(28,29)30)11-19-13(2)23-25(21(19)27)15-5-9-17(10-6-15)35(31,32)33;;/h3-11,22H,1-2H3,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2/b19-11-;;
InChIKeyVGJAXSSBNKJDKR-QXKJJGPWSA-L
XLogP-4.90
TPSA184.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.71
LogP ≤ 5-4.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dipotassium;4-[5-methyl-4-[(Z)-[3-methyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]methyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate?
The IUPAC name of dipotassium;4-[5-methyl-4-[(Z)-[3-methyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]methyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate (CID 5491256) is dipotassium;4-[5-methyl-4-[(Z)-[3-methyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]methyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate.
What is the SMILES notation for dipotassium;4-[5-methyl-4-[(Z)-[3-methyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]methyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate?
The canonical SMILES for dipotassium;4-[5-methyl-4-[(Z)-[3-methyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]methyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate is CC1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)/C1=C\c1c(C)[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c1=O.[K+].[K+].
What is the InChIKey of dipotassium;4-[5-methyl-4-[(Z)-[3-methyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]methyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate?
The InChIKey is VGJAXSSBNKJDKR-QXKJJGPWSA-L. The full InChI is InChI=1S/C21H18N4O8S2.2K/c1-12-18(20(26)24(22-12)14-3-7-16(8-4-14)34(28,29)30)11-19-13(2)23-25(21(19)27)15-5-9-17(10-6-15)35(31,32)33;;/h3-11,22H,1-2H3,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2/b19-11-;;.
What are the key properties of dipotassium;4-[5-methyl-4-[(Z)-[3-methyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]methyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate?
dipotassium;4-[5-methyl-4-[(Z)-[3-methyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]methyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate has a molecular weight of 594.71 g/mol, XLogP of -4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;4-[5-methyl-4-[(Z)-[3-methyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]methyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate is sourced from PubChem (CID 5491256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).